butane;N-(diethylaminodisulfanyl)-N-ethylethanamine;hydrochloride

C12H31ClN2S2 — CID 21146152

IUPACbutane;N-(diethylaminodisulfanyl)-N-ethylethanamine;hydrochloride
SMILESCCCC.CCN(CC)SSN(CC)CC.Cl
InChIInChI=1S/C8H20N2S2.C4H10.ClH/c1-5-9(6-2)11-12-10(7-3)8-4;1-3-4-2;/h5-8H2,1-4H3;3-4H2,1-2H3;1H
InChIKeySPEBSAVOSPZXSM-UHFFFAOYSA-N
MW302.98 g/mol
LogP5.11
Rot. Bonds8

About butane;N-(diethylaminodisulfanyl)-N-ethylethanamine;hydrochloride

butane;N-(diethylaminodisulfanyl)-N-ethylethanamine;hydrochloride (PubChem CID 21146152) has the molecular formula C12H31ClN2S2 and a molecular weight of 302.98 g/mol. Its IUPAC name is butane;N-(diethylaminodisulfanyl)-N-ethylethanamine;hydrochloride.

Molecular Properties

Compound Namebutane;N-(diethylaminodisulfanyl)-N-ethylethanamine;hydrochloride
PubChem CID21146152
Molecular FormulaC12H31ClN2S2
Molecular Weight302.98 g/mol
Exact Mass302.16
IUPAC Namebutane;N-(diethylaminodisulfanyl)-N-ethylethanamine;hydrochloride
SMILESCCCC.CCN(CC)SSN(CC)CC.Cl
InChIInChI=1S/C8H20N2S2.C4H10.ClH/c1-5-9(6-2)11-12-10(7-3)8-4;1-3-4-2;/h5-8H2,1-4H3;3-4H2,1-2H3;1H
InChIKeySPEBSAVOSPZXSM-UHFFFAOYSA-N
XLogP5.11
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.98
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butane;N-(diethylaminodisulfanyl)-N-ethylethanamine;hydrochloride?
The IUPAC name of butane;N-(diethylaminodisulfanyl)-N-ethylethanamine;hydrochloride (CID 21146152) is butane;N-(diethylaminodisulfanyl)-N-ethylethanamine;hydrochloride.
What is the SMILES notation for butane;N-(diethylaminodisulfanyl)-N-ethylethanamine;hydrochloride?
The canonical SMILES for butane;N-(diethylaminodisulfanyl)-N-ethylethanamine;hydrochloride is CCCC.CCN(CC)SSN(CC)CC.Cl.
What is the InChIKey of butane;N-(diethylaminodisulfanyl)-N-ethylethanamine;hydrochloride?
The InChIKey is SPEBSAVOSPZXSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H20N2S2.C4H10.ClH/c1-5-9(6-2)11-12-10(7-3)8-4;1-3-4-2;/h5-8H2,1-4H3;3-4H2,1-2H3;1H.
What are the key properties of butane;N-(diethylaminodisulfanyl)-N-ethylethanamine;hydrochloride?
butane;N-(diethylaminodisulfanyl)-N-ethylethanamine;hydrochloride has a molecular weight of 302.98 g/mol, XLogP of 5.11, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butane;N-(diethylaminodisulfanyl)-N-ethylethanamine;hydrochloride is sourced from PubChem (CID 21146152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).